6-chloro-7-(5-fluoro-2-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1-(6-propan-2-ylcyclohexa-2,4-dien-1-yl)quinoline-3-carbonitrile

C33H32ClFN4O3 — CID 166879604

About 6-chloro-7-(5-fluoro-2-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1-(6-propan-2-ylcyclohexa-2,4-dien-1-yl)quinoline-3-carbonitrile

6-chloro-7-(5-fluoro-2-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1-(6-propan-2-ylcyclohexa-2,4-dien-1-yl)quinoline-3-carbonitrile (PubChem CID 166879604) has the molecular formula C33H32ClFN4O3 and a molecular weight of 587.10 g/mol. Its IUPAC name is 6-chloro-7-(5-fluoro-2-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1-(6-propan-2-ylcyclohexa-2,4-dien-1-yl)quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 6-chloro-7-(5-fluoro-2-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1-(6-propan-2-ylcyclohexa-2,4-dien-1-yl)quinoline-3-carbonitrile
• PubChem CID: 166879604
• Molecular Formula: C33H32ClFN4O3
• Molecular Weight: 587.10 g/mol
• Exact Mass: 586.21
• IUPAC Name: 6-chloro-7-(5-fluoro-2-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1-(6-propan-2-ylcyclohexa-2,4-dien-1-yl)quinoline-3-carbonitrile
• SMILES: C=CC(=O)N1CCN(c2c(C#N)c(=O)n(C3C=CC=CC3C(C)C)c3cc(-c4cc(F)ccc4O)c(Cl)cc23)[C@@H](C)C1
• InChI: InChI=1S/C33H32ClFN4O3/c1-5-31(41)37-12-13-38(20(4)18-37)32-25-15-27(34)23(24-14-21(35)10-11-30(24)40)16-29(25)39(33(42)26(32)17-36)28-9-7-6-8-22(28)19(2)3/h5-11,14-16,19-20,22,28,40H,1,12-13,18H2,2-4H3/t20-,22?,28?/m0/s1
• InChIKey: DEOIWLIPMCLEGY-BHETYADTSA-N
• XLogP: 6.20
• TPSA: 89.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.10
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-(5-fluoro-2-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1-(6-propan-2-ylcyclohexa-2,4-dien-1-yl)quinoline-3-carbonitrile?

The IUPAC name of 6-chloro-7-(5-fluoro-2-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1-(6-propan-2-ylcyclohexa-2,4-dien-1-yl)quinoline-3-carbonitrile (CID 166879604) is 6-chloro-7-(5-fluoro-2-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1-(6-propan-2-ylcyclohexa-2,4-dien-1-yl)quinoline-3-carbonitrile.

What is the SMILES notation for 6-chloro-7-(5-fluoro-2-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1-(6-propan-2-ylcyclohexa-2,4-dien-1-yl)quinoline-3-carbonitrile?

The canonical SMILES for 6-chloro-7-(5-fluoro-2-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1-(6-propan-2-ylcyclohexa-2,4-dien-1-yl)quinoline-3-carbonitrile is C=CC(=O)N1CCN(c2c(C#N)c(=O)n(C3C=CC=CC3C(C)C)c3cc(-c4cc(F)ccc4O)c(Cl)cc23)[C@@H](C)C1.

What is the InChIKey of 6-chloro-7-(5-fluoro-2-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1-(6-propan-2-ylcyclohexa-2,4-dien-1-yl)quinoline-3-carbonitrile?

The InChIKey is DEOIWLIPMCLEGY-BHETYADTSA-N. The full InChI is InChI=1S/C33H32ClFN4O3/c1-5-31(41)37-12-13-38(20(4)18-37)32-25-15-27(34)23(24-14-21(35)10-11-30(24)40)16-29(25)39(33(42)26(32)17-36)28-9-7-6-8-22(28)19(2)3/h5-11,14-16,19-20,22,28,40H,1,12-13,18H2,2-4H3/t20-,22?,28?/m0/s1.

What are the key properties of 6-chloro-7-(5-fluoro-2-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1-(6-propan-2-ylcyclohexa-2,4-dien-1-yl)quinoline-3-carbonitrile?

6-chloro-7-(5-fluoro-2-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1-(6-propan-2-ylcyclohexa-2,4-dien-1-yl)quinoline-3-carbonitrile has a molecular weight of 587.10 g/mol, XLogP of 6.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-7-(5-fluoro-2-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1-(6-propan-2-ylcyclohexa-2,4-dien-1-yl)quinoline-3-carbonitrile is sourced from PubChem (CID 166879604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).